GENERAL INFO

Title: 000128394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.652860184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7517 2.1428 2.4633 6.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1636 -120.0514 -113.3976 1.7243 0.3232 4.8536

JOB |

Energies

Energy Value Units
SCF Done: -885.652814019 Eh
Zero-point correction 0.363248 Eh
Thermal correction to Energy 0.384249 Eh
Thermal correction to Enthalpy 0.385193 Eh
Thermal correction to Gibbs Free Energy 0.311915 Eh
Sum of electronic and zero-point Energies -885.289566 Eh
Sum of electronic and thermal Energies -885.268565 Eh
Sum of electronic and thermal Enthalpies -885.267621 Eh
Sum of electronic and thermal Free Energies -885.340899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8366 2.2482 -2.1499 6.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0236 -119.0612 -114.2195 -1.4463 -0.2811 -5.4494

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